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Title: Materials Data on PHPb2F10 by Materials Project

Abstract

Pb2F2(HF2)(PF6) crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PF6 cluster and one Pb2HF4 sheet oriented in the (0, 0, 1) direction. In the PF6 cluster, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the Pb2HF4 sheet, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.35–2.63 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Pb2+ and one H1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-865973
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PHPb2F10; F-H-P-Pb
OSTI Identifier:
1311145
DOI:
https://doi.org/10.17188/1311145

Citation Formats

The Materials Project. Materials Data on PHPb2F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311145.
The Materials Project. Materials Data on PHPb2F10 by Materials Project. United States. doi:https://doi.org/10.17188/1311145
The Materials Project. 2020. "Materials Data on PHPb2F10 by Materials Project". United States. doi:https://doi.org/10.17188/1311145. https://www.osti.gov/servlets/purl/1311145. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311145,
title = {Materials Data on PHPb2F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2F2(HF2)(PF6) crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PF6 cluster and one Pb2HF4 sheet oriented in the (0, 0, 1) direction. In the PF6 cluster, P5+ is bonded in an octahedral geometry to six F1- atoms. All P–F bond lengths are 1.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the Pb2HF4 sheet, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.35–2.63 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Pb2+ and one H1+ atom.},
doi = {10.17188/1311145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}